ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate

C22H30FN3O2 — CID 137247919

IUPACethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate
SMILESCCOC(=O)C1=C(/C=N/Cc2ccc(CCC(C)F)c(C)c2)C(NC)C=CN1
InChIInChI=1S/C22H30FN3O2/c1-5-28-22(27)21-19(20(24-4)10-11-26-21)14-25-13-17-7-9-18(15(2)12-17)8-6-16(3)23/h7,9-12,14,16,20,24,26H,5-6,8,13H2,1-4H3/b25-14+
InChIKeyOUIYZGMIQRTSCJ-AFUMVMLFSA-N
MW387.50 g/mol
LogP3.38
Rot. Bonds9

About ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate

ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate (PubChem CID 137247919) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate
PubChem CID137247919
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Nameethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate
SMILESCCOC(=O)C1=C(/C=N/Cc2ccc(CCC(C)F)c(C)c2)C(NC)C=CN1
InChIInChI=1S/C22H30FN3O2/c1-5-28-22(27)21-19(20(24-4)10-11-26-21)14-25-13-17-7-9-18(15(2)12-17)8-6-16(3)23/h7,9-12,14,16,20,24,26H,5-6,8,13H2,1-4H3/b25-14+
InChIKeyOUIYZGMIQRTSCJ-AFUMVMLFSA-N
XLogP3.38
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate (CID 137247919) is ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate is CCOC(=O)C1=C(/C=N/Cc2ccc(CCC(C)F)c(C)c2)C(NC)C=CN1.
What is the InChIKey of ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate?
The InChIKey is OUIYZGMIQRTSCJ-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-5-28-22(27)21-19(20(24-4)10-11-26-21)14-25-13-17-7-9-18(15(2)12-17)8-6-16(3)23/h7,9-12,14,16,20,24,26H,5-6,8,13H2,1-4H3/b25-14+.
What are the key properties of ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate?
ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(3-fluorobutyl)-3-methylphenyl]methyliminomethyl]-4-(methylamino)-1,4-dihydropyridine-2-carboxylate is sourced from PubChem (CID 137247919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).